scholarly journals Chemical Reaction of Electron Donor-Acceptor System: Reaction Mechanism of the Tricyanovinylation Reaction ofN,N-Dimethylaniline with Tetracyanoethylene

1979 ◽  
Vol 52 (7) ◽  
pp. 2110-2113 ◽  
Author(s):  
Takashi Nogami ◽  
Yoshio Nakano ◽  
Yoshiki Hasegawa ◽  
Yasuhiko Shirota ◽  
Hiroshi Mikawa
Keyword(s):  
Reaction Mechanism ◽  
Chemical Reaction ◽  
Electron Donor ◽  
Donor Acceptor

Metal-Free Photoinduced Hydroalkylation Cascade Enabled by an Electron-Donor-Acceptor Complex

2020 ◽  
Author(s):  
José Tiago Menezes Correia ◽  
Gustavo Piva da Silva ◽  
Camila Menezes Kisukuri ◽  
Elias André ◽  
Bruno Pires ◽  
...  
Keyword(s):  
Electron Donor ◽  
Functional Group ◽  
Photoexcited Electron ◽  
One Pot ◽  
Quaternary Centers ◽  
Metal Free ◽  
Acceptor Complex ◽  
Catalyst Free ◽  
Donor Acceptor ◽  
Radical Cascade

A metal- and catalyst-free photoinduced radical cascade hydroalkylation of 1,7-enynes has been disclosed. The process is triggered by a SET event involving a photoexcited electron-donor-aceptor complex between NHPI ester and Hantzsch ester, which decomposes to afford a tertiary radical that is readily trapped by the enyne. <a>The method provides an operationally simple, robust and step-economical approach to the construction of diversely functionalized dihydroquinolinones bearing quaternary-centers. A sequential one-pot hydroalkylation-isomerization approach is also allowed giving access to a family of quinolinones. A wide substrate scope and high functional group tolerance was observed in both approaches</a>.

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

2018 ◽  
Author(s):  
Yasemin Basdogan ◽  
John Keith
Keyword(s):  
Reaction Mechanism ◽  
Chemical Reaction ◽  
Reaction Mechanisms ◽  
Reaction Pathway ◽  
Optimization Procedure ◽  
Cost Effective ◽  
Chemical Reaction Mechanisms ◽  
Solvent Molecules ◽  
Dynamics Simulations ◽  
Mbh Reaction

<div> <div> <div> <p>We report a static quantum chemistry modeling treatment to study how solvent molecules affect chemical reaction mechanisms without dynamics simulations. This modeling scheme uses a global optimization procedure to identify low energy intermediate states with different numbers of explicit solvent molecules and then the growing string method to locate sequential transition states along a reaction pathway. Testing this approach on the acid-catalyzed Morita-Baylis-Hillman (MBH) reaction in methanol, we found a reaction mechanism that is consistent with both recent experiments and computationally intensive dynamics simulations with explicit solvation. In doing so, we explain unphysical pitfalls that obfuscate computational modeling that uses microsolvated reaction intermediates. This new paramedic approach can promisingly capture essential physical chemistry of the complicated and multistep MBH reaction mechanism, and the energy profiles found with this model appear reasonably insensitive to the level of theory used for energy calculations. Thus, it should be a useful and computationally cost-effective approach for modeling solvent mediated reaction mechanisms when dynamics simulations are not possible. </p> </div> </div> </div>

Capturing polycyclic aromatic sulfur heterocycles in electron donor–acceptor complexes

2021 ◽  
Vol 31 (3) ◽  
pp. 326-329
Author(s):  
Olga E. Eremina ◽  
Mariia V. Samodelova ◽  
Mariia V. Ferree ◽  
Tatyana N. Shekhovtsova ◽  
Irina A. Veselova
Keyword(s):  
Electron Donor ◽  
Polycyclic Aromatic Sulfur Heterocycles ◽  
Polycyclic Aromatic ◽  
Donor Acceptor ◽  
Sulfur Heterocycles
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